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PUBCHEM-ZINC06562536

 MMsINC code: MMs03796511
Type: Neutral
Formula: C13H13N5O4
SMILES:   O=C1NNC(=C)C1CC(=O)N\N=C\c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H13N5O4/c1-8-10(13(20)17-15-8)6-12(19)16-14-7-9-4-2-3-5-11(9)18(21)22/h2-5,7,10,15H,1,6H2,(H,16,19)(H,17,20)/b14-7+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=107.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.278 g/mol  logS: -2.77936  SlogP: 0.1993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289946  Sterimol/B1: 2.19236  Sterimol/B2: 3.30684  Sterimol/B3: 4.16436
  Sterimol/B4: 5.81293  Sterimol/L: 16.4509 
 
 Surface and Volume Properties
  Accessible surface: 527.811  Positive charged surface: 280.936  Negative charged surface: 246.876  Volume: 261.875
  Hydrophobic surface: 244.891  Hydrophilic surface: 282.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.